| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213784
Max Phase: Preclinical
Molecular Formula: C34H32ClF3N6O6S
Molecular Weight: 745.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N1CCN(c2nc(Cl)c(Cc3ccccc3)n(CC(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C1=O
Standard InChI: InChI=1S/C34H32ClF3N6O6S/c1-33(2,3)44-18-17-42(32(44)48)29-31(47)43(26(28(35)40-29)19-21-9-5-4-6-10-21)20-27(45)39-25-12-8-7-11-24(25)30(46)41-51(49,50)23-15-13-22(14-16-23)34(36,37)38/h4-16H,17-20H2,1-3H3,(H,39,45)(H,41,46)
Standard InChI Key: BQLWVTZDOJAMPH-UHFFFAOYSA-N
Associated Targets(non-human)
NS3 1121 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 745.18 | Molecular Weight (Monoisotopic): 744.1745 | AlogP: 5.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.78 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.24 | Np Likeness Score: -1.31 |
References
| 1. Belfrage AK, Abdurakhmanov E, Åkerblom E, Brandt P, Alogheli H, Neyts J, Danielson UH, Sandström A.. (2018) Pan-NS3 protease inhibitors of hepatitis C virus based on an R3-elongated pyrazinone scaffold., 148 [PMID:29477077] [10.1016/j.ejmech.2018.02.032] |
Source
Source(1):